ACCESSION: MSBNK-RIKEN_NPDepo-NGA02929
RECORD_TITLE: isoosajin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

CH$NAME: isoosajin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₅H₂₄O₅
CH$EXACT_MASS: 404.467
CH$SMILES: CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1
CH$IUPAC: InChI=1S/C25H24O5/c1-24(2)11-9-16-21(29-24)17-10-12-25(3,4)30-23(17)19-20(27)18(13-28-22(16)19)14-5-7-15(26)8-6-14/h5-9,11,13,26H,10,12H2,1-4H3
CH$LINK: CAS 5745-54-0
CH$LINK: CHEMSPIDER 912734
CH$LINK: INCHIKEY FMCWKGDGAHVFMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1069873

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000900000-56cc1d337f82ddf9ae31
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  348.6 2.19 2
  348.7 3.67 3
  348.8 5.8 5
  348.9 8.37 8
  349.0 10.67 10
  349.1 11.85 11
  349.2 11.35 11
  349.3 9.12 9
  349.4 5.76 5
  349.5 2.44 2
  404.3 0.82 0
  404.4 2.98 2
  404.5 7.1 7
  404.6 13.95 13
  404.7 24.85 24
  404.8 40.83 40
  404.9 60.76 60
  405.0 80.57 80
  405.1 95.03 94
  405.2 100.0 99
  405.3 93.1 93
  405.4 74.0 73
  405.5 46.57 46
  405.6 19.69 19
  405.7 2.26 2
//